| 张敏杰,陈贵芬,陈娅芳,於祥,杨武德.化学通报,2023,86(10):1269-1273. |
| 含1,3,4-噁二唑的喹啉衍生物的合成、抗AChE活性及分子对接研究 |
| Synthesis, Biological Evaluation and Molecular docking of Quinoline Derivatives Containing 1,3,4-Oxadiazole as AChE Inhibitor |
| 投稿时间：2023-04-14 修订日期：2023-04-21 |
| DOI： |
| 中文关键词: 喹啉 1,3,4-噁二唑 乙酰胆碱酯酶抑制剂 合成 分子对接 |
| 英文关键词:Quinoline, 1,3,4-oxadiazole, Acetylcholinesterase inhibitor, Synthesis, Molecular docking |
| 基金项目:国家自然科学基金（82260833）和贵州省自然科学基金项目（黔科合基础[2020]1Y070） |
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| 中文摘要: |
| 为研发新型乙酰胆碱酯酶抑制剂，本文通过碘介导环化反应合成了一系列含1,3,4-噁二唑的喹啉衍生物，并通过熔点和核磁共振确定了其结构。在1 μmol/mL浓度下，对这些衍生物抗乙酰胆碱酯酶活性进行了初步的生物测定。结果表明，化合物4b和4j具有中等的抑制活性，抑制率分别为79.18%和78.46%。初步的构效关系表明，在目标化合物的1,3,4-噁二唑环上引入杂环可以其提高其活性。分子对接研究表明，化合物4b和4j和乙酰胆碱酯酶的催化活性中心部位显著结合。 |
| 英文摘要: |
| In continuation of our research aimed at discovery and development of new acetylcholinesterase (AChE) inhibitor, a series of quinoline derivatives containing 1,3,4-oxadiazole were synthesized via iodine mediated cyclization and their structures were confirmed by melting point and NMR. Preliminary bioassay of these derivatives" activities against AChE was also evaluated in vitro at the concentration of 1 μmol/mL. The result showed that compounds 4b and 4j had moderate inhibitory activities with inhibitory rates of 79.18% and 78.46%, respectively. The preliminary structure-activity relationship revealed that introduction of heterocyclic rings on 1,3,4-oxadiazole of target compounds could enhance their activities. Molecular docking study suggested that compounds 4b and 4j possessed an optimal docking pose with interactions inside AChE. |
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